(1s,4s)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 737916
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)[C@@H]2CC[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-20-7-5-17(6-8-20)21(25)22-13-10-19(11-14-22)23-12-9-16-3-1-2-4-18(16)15-23/h1-4,17,19-20,24H,5-15H2/t17-,20+
• InChIKey: HDFJDCLKNMDNFK-MSEWRSJXSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2329197
• LogD (pH = 7.4): 0.3888363
• Log P: 1.9350152
• 摩尔折射率: 100.5043 cm^3
• 极化性: 39.039608 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2